9-(2-((6,7-Dimethoxy-2-methyl-1,2,3,4-tetrahydro-1-isoquinolinyl)methyl)-4,5-dimethoxyphenoxy)-1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline

Details

• Internal ID: 9632f973-97f6-4780-a23f-61bb1f56ef6e
• Taxonomy: Alkaloids and derivatives > Aporphines
• IUPAC Name: 9-[2-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-4,5-dimethoxyphenoxy]-1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
• SMILES (Canonical): CN1CCC2=C3C1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC5=CC(=C(C=C5CC6C7=CC(=C(C=C7CCN6C)OC)OC)OC)OC
• SMILES (Isomeric): CN1CCC2=C3C1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC5=CC(=C(C=C5CC6C7=CC(=C(C=C7CCN6C)OC)OC)OC)OC
• InChI: InChI=1S/C42H50N2O9/c1-43-13-11-23-17-32(45-3)34(47-5)20-27(23)29(43)16-25-19-33(46-4)36(49-7)22-31(25)53-37-18-24-15-30-38-26(12-14-44(30)2)40(50-8)42(52-10)41(51-9)39(38)28(24)21-35(37)48-6/h17-22,29-30H,11-16H2,1-10H3
• InChI Key: UEKRHVIBSZVFQN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₅₀N₂O₉
• Molecular Weight: 726.90 g/mol
• Exact Mass: 726.35163118 g/mol
• Topological Polar Surface Area (TPSA): 89.60 Ų
• XlogP: 6.60

Synonyms

• CHEMBL2002665
• NSC-146267
• [2-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-4,5-dimethoxy-phenoxy]-tetramethoxy-methyl-[?]
• 9-(2-((6,7-Dimethoxy-2-methyl-1,2,3,4-tetrahydro-1-isoquinolinyl)methyl)-4,5-dimethoxyphenoxy)-1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.36%	96.09%
CHEMBL217	P14416	Dopamine D2 receptor	96.59%	95.62%
CHEMBL2056	P21728	Dopamine D1 receptor	95.31%	91.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.92%	85.14%
CHEMBL2581	P07339	Cathepsin D	94.76%	98.95%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	94.60%	91.79%
CHEMBL5747	Q92793	CREB-binding protein	94.06%	95.12%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	92.29%	95.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.99%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.27%	86.33%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	89.64%	89.62%
CHEMBL4208	P20618	Proteasome component C5	89.19%	90.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.39%	92.62%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	88.38%	91.03%
CHEMBL2535	P11166	Glucose transporter	87.92%	98.75%
CHEMBL2413	P32246	C-C chemokine receptor type 1	86.29%	89.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.23%	97.25%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	85.88%	95.34%
CHEMBL5925	P22413	Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	85.64%	92.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.20%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.79%	99.17%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	84.68%	83.14%
CHEMBL3438	Q05513	Protein kinase C zeta	84.26%	88.48%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	83.89%	90.95%
CHEMBL4247	Q9UM73	ALK tyrosine kinase receptor	82.94%	96.86%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.61%	93.40%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.65%	92.94%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	81.13%	82.38%
CHEMBL1907	P15144	Aminopeptidase N	80.49%	93.31%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	80.28%	91.43%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.25%	95.56%

Plants that contains it

• Thalictrum minus

Cross-Links

• PubChem: 422708
• LOTUS: LTS0045275
• wikiData: Q105270977